GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-09-c3/3e-pcy3-09-c3-orcasp 3e-pcy3-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4878 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H43O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.074791 |
| Pd1 | C7 | 1.970428 |
| Pd1 | P24 | 2.263709 |
| Pd1 | O2 | 2.252787 |
| O2 | H3 | 1.073146 |
| O2 | H6 | 0.976791 |
| O4 | H5 | 0.976272 |
| C7 | C9 | 1.430704 |
| C7 | C8 | 1.393475 |
| C8 | C12 | 1.428510 |
| C8 | H19 | 1.101782 |
| C9 | H17 | 1.100709 |
| C9 | C10 | 1.387667 |
| C10 | H18 | 1.102153 |
| C10 | C11 | 1.426186 |
| C11 | C12 | 1.443014 |
| C11 | C16 | 1.425209 |
| C12 | C13 | 1.426789 |
| C13 | C14 | 1.387638 |
| C13 | H22 | 1.101857 |
| C14 | H23 | 1.100912 |
| C14 | C15 | 1.421541 |
| C15 | H20 | 1.100618 |
| C15 | C16 | 1.387865 |
| C16 | H21 | 1.101697 |
| P24 | C42 | 1.873790 |
| P24 | C59 | 1.869011 |
| P24 | C25 | 1.868850 |
| C25 | C26 | 1.538706 |
| C25 | C39 | 1.539878 |
| C25 | H38 | 1.113070 |
| C26 | H36 | 1.108812 |
| C26 | C27 | 1.538239 |
| C26 | H37 | 1.111222 |
| C27 | H29 | 1.113183 |
| C27 | C30 | 1.534101 |
| C27 | H28 | 1.110447 |
| C30 | C33 | 1.533646 |
| C30 | H31 | 1.110131 |
| C30 | H32 | 1.113915 |
| C33 | H34 | 1.112436 |
| C33 | H35 | 1.110107 |
| C33 | C39 | 1.534256 |
| C39 | H41 | 1.107865 |
| C39 | H40 | 1.112601 |
| C42 | C43 | 1.540376 |
| C42 | H58 | 1.113532 |
| C42 | C55 | 1.542401 |
| C43 | H44 | 1.111844 |
| C43 | H45 | 1.109930 |
| C43 | C46 | 1.535790 |
| C46 | H47 | 1.110120 |
| C46 | C48 | 1.532642 |
| C46 | H54 | 1.113895 |
| C48 | H50 | 1.110153 |
| C48 | C51 | 1.532462 |
| C48 | H49 | 1.113004 |
| C51 | H52 | 1.110168 |
| C51 | C55 | 1.533792 |
| C51 | H53 | 1.113692 |
| C55 | H56 | 1.113941 |
| C55 | H57 | 1.110180 |
| C59 | H72 | 1.114635 |
| C59 | C60 | 1.537624 |
| C59 | C73 | 1.541542 |
| C60 | H62 | 1.111697 |
| C60 | H61 | 1.110027 |
| C60 | C63 | 1.536785 |
| C63 | H65 | 1.113416 |
| C63 | H64 | 1.110269 |
| C63 | C66 | 1.534184 |
| C66 | H67 | 1.113526 |
| C66 | C68 | 1.534590 |
| C66 | H71 | 1.110093 |
| C68 | H70 | 1.110044 |
| C68 | H69 | 1.113843 |
| C68 | C73 | 1.534749 |
| C73 | H75 | 1.111362 |
| C73 | H74 | 1.109912 |
Solvation input
| CPCM Dielectric | -0.01367397Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1708.00951666 | Eh |
| Nuclear Repulsion | 4101.30544195 | Eh |
| Electronic Energy | -5809.31495860 | Eh |
| One Electron Energy | -10549.69295562 | Eh |
| Two Electron Energy | 4740.37799702 | Eh |
| Potential Energy | -3330.82289785 | Eh |
| Kinetic Energy | 1622.81338119 | Eh |
| Virial Ratio | 2.05249903 | |
| MP2 Energy | -1710.76342466 | Eh |
| Dispersion correction | -0.065418257 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.26455 | -11.67900 | -1.41445 |
| y | -81.50659 | 79.96284 | -1.54375 |
| z | -126.64344 | 124.58681 | -2.05663 |
| μ [Debye] | 7.45989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1708.00951666 | Eh |
| CPCM Dielectric | -0.01367397 | Eh |
| Nuclear Repulsion | 4101.30544195 | Eh |
| MP2 Energy | -1710.76342466 | Eh |
| Dispersion correction | -0.065418257 | Eh |
Report data
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